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Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate

C31H27N5O4 — CID 171681800

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)N3CCC(c4ccc(NC(=O)c5nc6ccccn6n5)cc4)CC3)ccc2c1
InChIInChI=1S/C31H27N5O4/c1-40-31(39)25-8-6-22-18-24(7-5-23(22)19-25)30(38)35-16-13-21(14-17-35)20-9-11-26(12-10-20)32-29(37)28-33-27-4-2-3-15-36(27)34-28/h2-12,15,18-19,21H,13-14,16-17H2,1H3,(H,32,37)
InChIKeyLJWVMTDAJOMESC-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.94
Rot. Bonds5

About Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate

Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate (PubChem CID 171681800) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate.

Molecular Properties

Compound NameMethyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
PubChem CID171681800
Molecular FormulaC31H27N5O4
Molecular Weight533.59 g/mol
Exact Mass533.21
IUPAC Namemethyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)N3CCC(c4ccc(NC(=O)c5nc6ccccn6n5)cc4)CC3)ccc2c1
InChIInChI=1S/C31H27N5O4/c1-40-31(39)25-8-6-22-18-24(7-5-23(22)19-25)30(38)35-16-13-21(14-17-35)20-9-11-26(12-10-20)32-29(37)28-33-27-4-2-3-15-36(27)34-28/h2-12,15,18-19,21H,13-14,16-17H2,1H3,(H,32,37)
InChIKeyLJWVMTDAJOMESC-UHFFFAOYSA-N
XLogP4.94
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate?
The IUPAC name of Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate (CID 171681800) is methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate.
What is the SMILES notation for Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate?
The canonical SMILES for Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(C(=O)N3CCC(c4ccc(NC(=O)c5nc6ccccn6n5)cc4)CC3)ccc2c1.
What is the InChIKey of Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate?
The InChIKey is LJWVMTDAJOMESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-40-31(39)25-8-6-22-18-24(7-5-23(22)19-25)30(38)35-16-13-21(14-17-35)20-9-11-26(12-10-20)32-29(37)28-33-27-4-2-3-15-36(27)34-28/h2-12,15,18-19,21H,13-14,16-17H2,1H3,(H,32,37).
What are the key properties of Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate?
Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate is sourced from PubChem (CID 171681800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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